2-ethoxy-5-{2-[4-(methylamino)piperidin-1-yl]pyrimidin-4-yl}benzoic acid

• ChemBase编号: 373512
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(nc(c2cc(C(=O)O)c(cc2)OCC)ccn1)N1CCC(CC1)NC
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)N1CCC(CC1)NC
• InChI: InChI=1S/C19H24N4O3/c1-3-26-17-5-4-13(12-15(17)18(24)25)16-6-9-21-19(22-16)23-10-7-14(20-2)8-11-23/h4-6,9,12,14,20H,3,7-8,10-11H2,1-2H3,(H,24,25)
• InChIKey: LNBKOGXHKAYWLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-5-{2-[4-(methylamino)piperidin-1-yl]pyrimidin-4-yl}benzoic acid
• IUPAC传统名: 2-ethoxy-5-{2-[4-(methylamino)piperidin-1-yl]pyrimidin-4-yl}benzoic acid
• 别名: 2-ethoxy-5-{2-[4-(methylamino)piperidin-1-yl]pyrimidin-4-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.3258812
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.115139864
• LogD (pH = 7.4): -0.10198723
• Log P: -0.10197239
• 摩尔折射率: 100.4855 cm^3
• 极化性: 39.15488 Å^3
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.71
• LOG S: -4.11
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 6